version = "1.0.5"
atoms = "/var/www/html/data/material-modeling/WS2_mp-224_primitive.cif-QuantumEspresso-farhie-20250131-160905/WS2_mp-224_primitive.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D_PHONONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/WS2_mp-224_primitive.cif-QuantumEspresso-farhie-20250131-160905/"
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "3", "3", "3",]
label = "S4W2"
mpi = 32
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Fri Jan 31 16:09:08 2025"
supercell = [ "2", "2", "2",]
tolerance = 1e-5
to_all = false
to_hdf5 = true
to_html = true
to_json = false
to_mat = true
to_npy = true
to_nrrd = true
to_mccode = false
to_png = false
to_svg = true
to_toml = false
temperature = 300
wpoints = 51
xc = "PBE"
xray_energy = 38
xray_polar = [ "1", "0", "0",]
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [172.28.3.246]"
chemical_symbols = [ "W", "W", "S", "S", "S", "S",]
chemical_formula = "S4W2"
cell_parameters = [ "3.19073033", "3.19073033", "14.202402", "90.0", "90.0", "119.99999999999999",]
kpts_density = "1296"
Atoms = [ "Atom('W', [1.595365180953652, 0.9210844982576565, 10.6518015], index=0)", "Atom('W', [-1.5953651361989333e-08, 1.8421690241478486, 3.5506005], index=1)", "Atom('S', [1.595365180953652, 0.9210844982576565, 1.977556656882], index=2)", "Atom('S', [-1.5953651361989333e-08, 1.8421690241478486, 9.078757656881999], index=3)", "Atom('S', [1.595365180953652, 0.9210844982576565, 5.1236443431179985], index=4)", "Atom('S', [-1.5953651361989333e-08, 1.8421690241478486, 12.224845343118], index=5)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
